The oxygen mobility in La2-xSrxCuO4-δ (x = 0.15, 0.6, 1) was studied. The parent layered La2CuO4 crystal structure was shown to give rise to a strong anisotropy of the oxygen diffusion coefficient in the lattice. Equatorial oxygen sites in (CuO2) layers were found to provide paths for fast oxygen transport in the structure, while the axial ones in (La2O2) blocks were substantially less mobile. The influence of the dopant concentration upon structural properties and the energetic characteristics of the oxygen migration were considered. Analysis of the ion trajectories obtained during the simulation permitted an explanation of the observed dependence of the oxygen diffusion activation energies upon the strontium content and provided further insight into the mechanism of oxygen diffusion in the oxides.

Oxygen Diffusion in La2-xSrxCuO4-δ Molecular Dynamics Study. Savvin, S.N., Mazo, G.N., Ivanov-Schitz, A.K.: Defect and Diffusion Forum, 2005, 242-244, 27-42